N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide

C9H15NO3S — CID 122383452

IUPACN-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide
SMILESC=C[C@H](O)CC(=O)[C@H](CS)NC(C)=O
InChIInChI=1S/C9H15NO3S/c1-3-7(12)4-9(13)8(5-14)10-6(2)11/h3,7-8,12,14H,1,4-5H2,2H3,(H,10,11)/t7-,8-/m0/s1
InChIKeyZNLSWAFHOMRXPX-YUMQZZPRSA-N
MW217.29 g/mol
LogP-0.07
Rot. Bonds6

About N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide

N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide (PubChem CID 122383452) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide
PubChem CID122383452
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC NameN-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide
SMILESC=C[C@H](O)CC(=O)[C@H](CS)NC(C)=O
InChIInChI=1S/C9H15NO3S/c1-3-7(12)4-9(13)8(5-14)10-6(2)11/h3,7-8,12,14H,1,4-5H2,2H3,(H,10,11)/t7-,8-/m0/s1
InChIKeyZNLSWAFHOMRXPX-YUMQZZPRSA-N
XLogP-0.07
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide?
The IUPAC name of N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide (CID 122383452) is N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide.
What is the SMILES notation for N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide?
The canonical SMILES for N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide is C=C[C@H](O)CC(=O)[C@H](CS)NC(C)=O.
What is the InChIKey of N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide?
The InChIKey is ZNLSWAFHOMRXPX-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-7(12)4-9(13)8(5-14)10-6(2)11/h3,7-8,12,14H,1,4-5H2,2H3,(H,10,11)/t7-,8-/m0/s1.
What are the key properties of N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide?
N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide has a molecular weight of 217.29 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5R)-5-hydroxy-3-oxo-1-sulfanylhept-6-en-2-yl]acetamide is sourced from PubChem (CID 122383452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).